The lahuta CLI¶
Lahuta comes with a command line interface (CLI) that allows you to run common tasks from the command line. It should be available in your PATH after installation.
It also has its own help system, so you can always run lahuta --help to get a list of available commands and options.
lahuta --helpUsage: lahuta [OPTIONS] ...
Lahuta is a modern computational tool designed to calculate atom-atom
interactions with high performance, scalability, and extensibility.
Options:
--input, -o Input file name. [default: None] [required]
--radius, -r Cutoff radius in Angstroms. [default: 5.0]
--res_diff, -d Minimum residueID difference. [default: 2]
... ...
--help, -h Show this message and exit.
Lahuta is a modern computational tool designed to calculate atom-atom
interactions with high performance, scalability, and extensibility.
Options:
--input, -o Input file name. [default: None] [required]
--radius, -r Cutoff radius in Angstroms. [default: 5.0]
--res_diff, -d Minimum residueID difference. [default: 2]
... ...
--help, -h Show this message and exit.
For example, computing and saving contacts for a cif file:
ls b2.cif
lahuta -i b2.cif -r 5 -cg atom-atom -o b2_contacts -to csv -to jsonDone in: 0.23357 seconds.
lsb2.cif b2_contacts.csv b2_contacts.json
lahuta -i b2.cif -r 5 -cg atom-atom -o b2_contacts -to csv -to jsonDone in: 0.23357 seconds.
lsb2.cif b2_contacts.csv b2_contacts.json